[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H25N9O — CID 46326690

IUPAC[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1nnc2ccc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)nn12
InChIInChI=1S/C20H25N9O/c1-15-23-24-17-3-4-18(25-29(15)17)26-9-5-16(6-10-26)19(30)27-11-13-28(14-12-27)20-21-7-2-8-22-20/h2-4,7-8,16H,5-6,9-14H2,1H3
InChIKeyZIJLBYQPDOIJPN-UHFFFAOYSA-N
MW407.48 g/mol
LogP0.79
Rot. Bonds3

About [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 46326690) has the molecular formula C20H25N9O and a molecular weight of 407.48 g/mol. Its IUPAC name is [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID46326690
Molecular FormulaC20H25N9O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1nnc2ccc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)nn12
InChIInChI=1S/C20H25N9O/c1-15-23-24-17-3-4-18(25-29(15)17)26-9-5-16(6-10-26)19(30)27-11-13-28(14-12-27)20-21-7-2-8-22-20/h2-4,7-8,16H,5-6,9-14H2,1H3
InChIKeyZIJLBYQPDOIJPN-UHFFFAOYSA-N
XLogP0.79
TPSA95.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
3-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308432
[(1S,2R)-2-aminocyclopentyl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 124696197
[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783216
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 50783327
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 29133526
ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470322

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 46326690) is [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1nnc2ccc(N3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)nn12.
What is the InChIKey of [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZIJLBYQPDOIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O/c1-15-23-24-17-3-4-18(25-29(15)17)26-9-5-16(6-10-26)19(30)27-11-13-28(14-12-27)20-21-7-2-8-22-20/h2-4,7-8,16H,5-6,9-14H2,1H3.
What are the key properties of [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 407.48 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46326690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).